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- ChemComp-E0O: 2-(4-chloranylphenoxy)-2-methyl-propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: E0O
NameName: 2-(4-chloranylphenoxy)-2-methyl-propanoic acid

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Chemical information

Composition
Formula: C10H11ClO3 / Number of atoms: 25 / Formula weight: 214.646 / Formal charge: 0
Others

6kyp

Type: non-polymer / PDB classification: HETAIN / Three letter code: E0O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KYP
History
Create componentSep 30, 2019
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(Oc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)Oc1ccc(cc1)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1ccc(Cl)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)Oc1ccc(cc1)Cl

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InChI

InChI 1.03InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)

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InChIKey

InChI 1.03TXCGAZHTZHNUAI-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6kyp:
X-ray structure of human PPARalpha ligand binding domain-GW9662-clofibric acid co-crystals obtained by delipidation and co-crystallization

PDB-7bpy:
X-ray structure of human PPARalpha ligand binding domain-clofibric acid-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization

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